dimethyl(1-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]phenyl}ethyl)amine

• ChemBase编号: 751066
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: n1(c(ncc1)c1cc(C(N(C)C)C)ccc1)Cc1cnccc1
• Canonical SMILES: CN(C(c1cccc(c1)c1nccn1Cc1cccnc1)C)C
• InChI: InChI=1S/C19H22N4/c1-15(22(2)3)17-7-4-8-18(12-17)19-21-10-11-23(19)14-16-6-5-9-20-13-16/h4-13,15H,14H2,1-3H3
• InChIKey: TZUIMIKXJZBELM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(1-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]phenyl}ethyl)amine
• IUPAC传统名: dimethyl(1-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]phenyl}ethyl)amine
• 别名: N,N-dimethyl-1-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]phenyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0135972
• LogD (pH = 7.4): 1.0738037
• Log P: 2.9679947
• 摩尔折射率: 104.4283 cm^3
• 极化性: 36.80907 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -0.74
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5